1-(3-chloro-4-fluorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)thiourea

C11H10ClFN4S2 — CID 21008669

IUPAC1-(3-chloro-4-fluorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)thiourea
SMILESCCc1nnc(NC(=S)Nc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C11H10ClFN4S2/c1-2-9-16-17-11(19-9)15-10(18)14-6-3-4-8(13)7(12)5-6/h3-5H,2H2,1H3,(H2,14,15,17,18)
InChIKeyGRNLMAFNLQMKNS-UHFFFAOYSA-N
MW316.81 g/mol
LogP3.70
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)thiourea

1-(3-chloro-4-fluorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)thiourea (PubChem CID 21008669) has the molecular formula C11H10ClFN4S2 and a molecular weight of 316.81 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)thiourea
PubChem CID21008669
Molecular FormulaC11H10ClFN4S2
Molecular Weight316.81 g/mol
Exact Mass316.00
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)thiourea
SMILESCCc1nnc(NC(=S)Nc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C11H10ClFN4S2/c1-2-9-16-17-11(19-9)15-10(18)14-6-3-4-8(13)7(12)5-6/h3-5H,2H2,1H3,(H2,14,15,17,18)
InChIKeyGRNLMAFNLQMKNS-UHFFFAOYSA-N
XLogP3.70
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide
CID 54787210
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
2-chloro-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]benzoic acid
CID 107642603
methyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 17299369
1-(3-chloro-4-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiourea
CID 21008700
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
CID 19651101
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769
1-(3-chloro-4-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)thiourea
CID 21008676
1-(3-chloro-4-fluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)thiourea
CID 2804702
1-(3-chloro-4-fluorophenyl)-3-(2-fluoro-4-methylphenyl)thiourea
CID 53364990
1-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea
CID 100566690
benzyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 21008666

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)thiourea (CID 21008669) is 1-(3-chloro-4-fluorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)thiourea is CCc1nnc(NC(=S)Nc2ccc(F)c(Cl)c2)s1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)thiourea?
The InChIKey is GRNLMAFNLQMKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN4S2/c1-2-9-16-17-11(19-9)15-10(18)14-6-3-4-8(13)7(12)5-6/h3-5H,2H2,1H3,(H2,14,15,17,18).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)thiourea?
1-(3-chloro-4-fluorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)thiourea has a molecular weight of 316.81 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)thiourea is sourced from PubChem (CID 21008669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).